3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione

C22H19ClFN3O2S — CID 4056687

IUPAC3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCC(c3nc4ccccc4s3)CC2)C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H19ClFN3O2S/c23-15-11-14(5-6-16(15)24)27-20(28)12-18(22(27)29)26-9-7-13(8-10-26)21-25-17-3-1-2-4-19(17)30-21/h1-6,11,13,18H,7-10,12H2
InChIKeyJUXDLVAYKRZNHF-UHFFFAOYSA-N
MW443.93 g/mol
LogP4.60
Rot. Bonds3

About 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione

3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione (PubChem CID 4056687) has the molecular formula C22H19ClFN3O2S and a molecular weight of 443.93 g/mol. Its IUPAC name is 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione
PubChem CID4056687
Molecular FormulaC22H19ClFN3O2S
Molecular Weight443.93 g/mol
Exact Mass443.09
IUPAC Name3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCC(c3nc4ccccc4s3)CC2)C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H19ClFN3O2S/c23-15-11-14(5-6-16(15)24)27-20(28)12-18(22(27)29)26-9-7-13(8-10-26)21-25-17-3-1-2-4-19(17)30-21/h1-6,11,13,18H,7-10,12H2
InChIKeyJUXDLVAYKRZNHF-UHFFFAOYSA-N
XLogP4.60
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 2950190
4-[(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 1301775
(3S)-1-(3-chloro-4-fluorophenyl)-3-(4-phenylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 7358160
(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 51531972
(3S)-3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 100841440
(3S)-1-(3,4-dichlorophenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione
CID 683224
1-(3,4-dichlorophenyl)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 4966397
1-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 146022867
1-(3-chloro-4-fluorophenyl)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 5166097
1-(1,3-benzodioxol-5-yl)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 5296810
1-(3-chlorophenyl)-3-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 3091910
2-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1430712

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione (CID 4056687) is 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione is O=C1CC(N2CCC(c3nc4ccccc4s3)CC2)C(=O)N1c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione?
The InChIKey is JUXDLVAYKRZNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O2S/c23-15-11-14(5-6-16(15)24)27-20(28)12-18(22(27)29)26-9-7-13(8-10-26)21-25-17-3-1-2-4-19(17)30-21/h1-6,11,13,18H,7-10,12H2.
What are the key properties of 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione?
3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione has a molecular weight of 443.93 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 4056687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).